N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

C24H35ClF2N2O6S — CID 137487180

IUPACN-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC(O)C(O)C(C(O)CO)C(NC(=O)C1NCC2CC(c3ccc(F)cc3F)CCOC21)C(C)Cl
InChIInChI=1S/C24H35ClF2N2O6S/c1-11(25)19(18(17(31)10-30)21(32)24(34)36-2)29-23(33)20-22-13(9-28-20)7-12(5-6-35-22)15-4-3-14(26)8-16(15)27/h3-4,8,11-13,17-22,24,28,30-32,34H,5-7,9-10H2,1-2H3,(H,29,33)
InChIKeyFHZCKQJIXVGIHL-UHFFFAOYSA-N
MW553.07 g/mol
LogP0.94
Rot. Bonds10

About N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide

N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (PubChem CID 137487180) has the molecular formula C24H35ClF2N2O6S and a molecular weight of 553.07 g/mol. Its IUPAC name is N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.

Molecular Properties

Compound NameN-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
PubChem CID137487180
Molecular FormulaC24H35ClF2N2O6S
Molecular Weight553.07 g/mol
Exact Mass552.19
IUPAC NameN-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide
SMILESCSC(O)C(O)C(C(O)CO)C(NC(=O)C1NCC2CC(c3ccc(F)cc3F)CCOC21)C(C)Cl
InChIInChI=1S/C24H35ClF2N2O6S/c1-11(25)19(18(17(31)10-30)21(32)24(34)36-2)29-23(33)20-22-13(9-28-20)7-12(5-6-35-22)15-4-3-14(26)8-16(15)27/h3-4,8,11-13,17-22,24,28,30-32,34H,5-7,9-10H2,1-2H3,(H,29,33)
InChIKeyFHZCKQJIXVGIHL-UHFFFAOYSA-N
XLogP0.94
TPSA131.28 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.07
LogP ≤ 50.94
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The IUPAC name of N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide (CID 137487180) is N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide.
What is the SMILES notation for N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The canonical SMILES for N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is CSC(O)C(O)C(C(O)CO)C(NC(=O)C1NCC2CC(c3ccc(F)cc3F)CCOC21)C(C)Cl.
What is the InChIKey of N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
The InChIKey is FHZCKQJIXVGIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClF2N2O6S/c1-11(25)19(18(17(31)10-30)21(32)24(34)36-2)29-23(33)20-22-13(9-28-20)7-12(5-6-35-22)15-4-3-14(26)8-16(15)27/h3-4,8,11-13,17-22,24,28,30-32,34H,5-7,9-10H2,1-2H3,(H,29,33).
What are the key properties of N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide?
N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide has a molecular weight of 553.07 g/mol, XLogP of 0.94, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-(1,2-dihydroxyethyl)-5,6-dihydroxy-6-methylsulfanylhexan-3-yl]-4-(2,4-difluorophenyl)-3,4,5,5a,6,7,8,8a-octahydro-2H-oxepino[2,3-c]pyrrole-8-carboxamide is sourced from PubChem (CID 137487180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).